CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5411 (2301)

Formula C₁₁H₁₈NO₉S₂

MW 372.38

InChIKey PLYQBXHVYUJNQB-MEHFTYEDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.46

logP -0.3006

PSA 199.79

MR 81.032

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.9801

PM7_Total_Energy_ev -4791.67658

PM7_Electronic_Energy_ev -36681.47871

PM7_Dipole_Debye 11.80307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.303

PM7_LUMO_Energy_ev 1.939

PM7_COSMO_Area_square_ang 301.96

PM7_COSMO_Volue_cubic_ang 390.94

PM7_Electron_Affinity_ev -1.939

PM7_Ionization_Energy_ev 6.303

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -2.182

PM7_Electronigativity_ev 2.182

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 0.5776661004610532

OPENEYE_Name [(~{Z})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylpent-4-enylideneamino] sulfate

SMILES C=CCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES C=CCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/fC11H18NO9S2/q-1

InChI_3D 1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1

AuxInfo 1/1/N:1,2,9,10,11,7,3,5,4,6,8,12,20,18,17,19,13,14,15,16,21,22,23/E:(17,18,19)/F:m/E:m/CRV:23.6/rA:41cCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s2;s3s9;s7;w3;;;;s7s8;s4;s5;s6;s11;s12;s3s8;s13d14d15s21;s1;s1;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;/rC:2.5961,6.1944,0;3.2358,5.4258,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.8901,4.4875,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8385,1.8422,0;5.1035,.4749,0;3.6952,.6037,0;5.2323,1.8832,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;3.8239,2.012,0;1.2132,2.441,0;4.4637,1.2435,0;2.7689,6.6636,0;2.1033,6.1095,0;3.7286,5.5107,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.421,4.6603,0;3.3593,4.3146,0;3.0136,3.3763,0;2.0752,3.722,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI5411

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5411.sdf

Formula	C₁₁H₁₈NO₉S₂
MW	372.38
InChIKey	PLYQBXHVYUJNQB-MEHFTYEDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.46
logP	-0.3006
PSA	199.79
MR	81.032
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.9801
PM7_Total_Energy_ev	-4791.67658
PM7_Electronic_Energy_ev	-36681.47871
PM7_Dipole_Debye	11.80307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.303
PM7_LUMO_Energy_ev	1.939
PM7_COSMO_Area_square_ang	301.96
PM7_COSMO_Volue_cubic_ang	390.94
PM7_Electron_Affinity_ev	-1.939
PM7_Ionization_Energy_ev	6.303
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-2.182
PM7_Electronigativity_ev	2.182
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	0.5776661004610532
OPENEYE_Name	[(~{Z})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylpent-4-enylideneamino] sulfate
SMILES	C=CCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	C=CCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/fC11H18NO9S2/q-1
InChI_3D	1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
AuxInfo	1/1/N:1,2,9,10,11,7,3,5,4,6,8,12,20,18,17,19,13,14,15,16,21,22,23/E:(17,18,19)/F:m/E:m/CRV:23.6/rA:41cCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s2;s3s9;s7;w3;;;;s7s8;s4;s5;s6;s11;s12;s3s8;s13d14d15s21;s1;s1;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;/rC:2.5961,6.1944,0;3.2358,5.4258,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.8901,4.4875,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8385,1.8422,0;5.1035,.4749,0;3.6952,.6037,0;5.2323,1.8832,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;3.8239,2.012,0;1.2132,2.441,0;4.4637,1.2435,0;2.7689,6.6636,0;2.1033,6.1095,0;3.7286,5.5107,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.421,4.6603,0;3.3593,4.3146,0;3.0136,3.3763,0;2.0752,3.722,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI5411
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5411.sdf